ethyl 2,3,6-trimethylbenzoate

C12H16O2 — CID 13126297

IUPACethyl 2,3,6-trimethylbenzoate
SMILESCCOC(=O)c1c(C)ccc(C)c1C
InChIInChI=1S/C12H16O2/c1-5-14-12(13)11-9(3)7-6-8(2)10(11)4/h6-7H,5H2,1-4H3
InChIKeyHKWQRSBJOCYKRB-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.79
Rot. Bonds2

About ethyl 2,3,6-trimethylbenzoate

ethyl 2,3,6-trimethylbenzoate (PubChem CID 13126297) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is ethyl 2,3,6-trimethylbenzoate.

Molecular Properties

Compound Nameethyl 2,3,6-trimethylbenzoate
PubChem CID13126297
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Nameethyl 2,3,6-trimethylbenzoate
SMILESCCOC(=O)c1c(C)ccc(C)c1C
InChIInChI=1S/C12H16O2/c1-5-14-12(13)11-9(3)7-6-8(2)10(11)4/h6-7H,5H2,1-4H3
InChIKeyHKWQRSBJOCYKRB-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 2,6-dimethylbenzoate
CID 520807
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid
CID 66793341
ethyl 2-amino-6-iodo-3-methylbenzoate
CID 102741909
ethyl 6-amino-2-bromo-3-methylbenzoate
CID 131699648
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
CID 21433203
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-formyl-3,4-dimethylbenzoate
CID 171024989

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,6-trimethylbenzoate?
The IUPAC name of ethyl 2,3,6-trimethylbenzoate (CID 13126297) is ethyl 2,3,6-trimethylbenzoate.
What is the SMILES notation for ethyl 2,3,6-trimethylbenzoate?
The canonical SMILES for ethyl 2,3,6-trimethylbenzoate is CCOC(=O)c1c(C)ccc(C)c1C.
What is the InChIKey of ethyl 2,3,6-trimethylbenzoate?
The InChIKey is HKWQRSBJOCYKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-14-12(13)11-9(3)7-6-8(2)10(11)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2,3,6-trimethylbenzoate?
ethyl 2,3,6-trimethylbenzoate has a molecular weight of 192.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,6-trimethylbenzoate is sourced from PubChem (CID 13126297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).